2-N-[1-(3-chlorophenyl)ethyl]-2-N-methyl-1,3-benzoxazole-2,5-diamine

C16H16ClN3O — CID 79881400

IUPAC2-N-[1-(3-chlorophenyl)ethyl]-2-N-methyl-1,3-benzoxazole-2,5-diamine
SMILESCC(c1cccc(Cl)c1)N(C)c1nc2cc(N)ccc2o1
InChIInChI=1S/C16H16ClN3O/c1-10(11-4-3-5-12(17)8-11)20(2)16-19-14-9-13(18)6-7-15(14)21-16/h3-10H,18H2,1-2H3
InChIKeyMSUMJJJESBYPKB-UHFFFAOYSA-N
MW301.78 g/mol
LogP4.26
Rot. Bonds3

About 2-N-[1-(3-chlorophenyl)ethyl]-2-N-methyl-1,3-benzoxazole-2,5-diamine

2-N-[1-(3-chlorophenyl)ethyl]-2-N-methyl-1,3-benzoxazole-2,5-diamine (PubChem CID 79881400) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 2-N-[1-(3-chlorophenyl)ethyl]-2-N-methyl-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name2-N-[1-(3-chlorophenyl)ethyl]-2-N-methyl-1,3-benzoxazole-2,5-diamine
PubChem CID79881400
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name2-N-[1-(3-chlorophenyl)ethyl]-2-N-methyl-1,3-benzoxazole-2,5-diamine
SMILESCC(c1cccc(Cl)c1)N(C)c1nc2cc(N)ccc2o1
InChIInChI=1S/C16H16ClN3O/c1-10(11-4-3-5-12(17)8-11)20(2)16-19-14-9-13(18)6-7-15(14)21-16/h3-10H,18H2,1-2H3
InChIKeyMSUMJJJESBYPKB-UHFFFAOYSA-N
XLogP4.26
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(3-chlorophenyl)ethyl]-2-N-methyl-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 2-N-[1-(3-chlorophenyl)ethyl]-2-N-methyl-1,3-benzoxazole-2,5-diamine (CID 79881400) is 2-N-[1-(3-chlorophenyl)ethyl]-2-N-methyl-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 2-N-[1-(3-chlorophenyl)ethyl]-2-N-methyl-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 2-N-[1-(3-chlorophenyl)ethyl]-2-N-methyl-1,3-benzoxazole-2,5-diamine is CC(c1cccc(Cl)c1)N(C)c1nc2cc(N)ccc2o1.
What is the InChIKey of 2-N-[1-(3-chlorophenyl)ethyl]-2-N-methyl-1,3-benzoxazole-2,5-diamine?
The InChIKey is MSUMJJJESBYPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c1-10(11-4-3-5-12(17)8-11)20(2)16-19-14-9-13(18)6-7-15(14)21-16/h3-10H,18H2,1-2H3.
What are the key properties of 2-N-[1-(3-chlorophenyl)ethyl]-2-N-methyl-1,3-benzoxazole-2,5-diamine?
2-N-[1-(3-chlorophenyl)ethyl]-2-N-methyl-1,3-benzoxazole-2,5-diamine has a molecular weight of 301.78 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(3-chlorophenyl)ethyl]-2-N-methyl-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 79881400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).